GENERAL INFO

Title: 000241237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -593.067809979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 -1.0899 0.3305 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2539 -76.1634 -83.8795 2.7517 -0.8105 -0.5199

JOB |

Energies

Energy Value Units
SCF Done: -593.067834054 Eh
Zero-point correction 0.201218 Eh
Thermal correction to Energy 0.211638 Eh
Thermal correction to Enthalpy 0.212582 Eh
Thermal correction to Gibbs Free Energy 0.165306 Eh
Sum of electronic and zero-point Energies -592.866617 Eh
Sum of electronic and thermal Energies -592.856197 Eh
Sum of electronic and thermal Enthalpies -592.855252 Eh
Sum of electronic and thermal Free Energies -592.902528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 -1.0739 -0.3766 1.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1595 -76.5204 -83.7284 -2.4989 -1.1739 0.9079

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